Hydrogen evolution reaction in high-entropy MXenes: Insights into atomic configurations.

ABSTRACT: High-entropy (HE) MXenes have recently gained attention for enhancing catalytic activity and improving stability through diverse active sites and compositional tuning. However, solute segregation during synthesis causes preferential atomic distributions that affect catalytic performance. In this study, HE variants of M₂C(-T)₂ MXenes with different surface terminations were evaluated for hydrogen evolution reaction using density functional theory and crystal orbital Hamilton population analysis. Substituting Ti with other transition metals improved H∗ adsorption and diffusion. Mo atoms showed short-range ordering, with strong Mo-Mo interactions forming preferred H∗ diffusion pathways. The Volmer-Heyrovsky mechanism displayed a 0.40 eV energy barrier, while hydrogen spi

SUBMITTER: Ghoncheh MH 

PROVIDER: S-EPMC12539321 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature